4,8-dimethyl-2-oxo-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 201334
• 分子式: C23H25NO6S
• 平均质量: 443.5127
• 单一同位素质量: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)C(C)C
• InChI: InChI=1S/C23H25NO6S/c1-13(2)21(24-31(27,28)17-8-6-14(3)7-9-17)23(26)29-19-11-10-18-15(4)12-20(25)30-22(18)16(19)5/h6-13,21,24H,1-5H3/t21-/m1/s1
• InChIKey: KNPLGINMHSHNSJ-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC传统名: 4,8-dimethyl-2-oxochromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164257244
• PubChem CID: 1759620

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.677394
• LogD (pH = 7.4): 4.676978
• Log P: 4.677399
• 摩尔折射率: 117.0884 cm^3
• 极化性: 45.916103 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds